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ZINC02097909,,, :Molecular Weight388.43424 [g/mol]Molecular FormulaC

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摘 要:ZINC02097909,,, :Molecular Weight388.43424 [g/mol]Molecular FormulaC21H26NO6-H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count7Tautomer Count2Exact Mass388.176013MonoIsotopic Mass388.176013Topological Polar Surface Area105Heavy Atom Count28Formal C
[Synonyms]
ZINC02097909


Properties Computed from Structure:Molecular Weight388.43424 [g/mol]Molecular FormulaC21H26NO6-H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count7Tautomer Count2Exact Mass388.176013MonoIsotopic Mass388.176013Topological Polar Surface Area105Heavy Atom Count28Formal Charge-1Complexity623Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (2S)-3-methyl-2-[[(2R)-2-(8-methyl-2-oxo-4-propylchromen-7-yl)
oxypropanoyl]amino]butanoate
Canonical SMILES: CCCC1=CC(=O)OC2=C1C=CC(=C2C)OC(C)C(=O)NC(C(C)C)C(=O)[O-]
Isomeric SMILES: CCCC1=CC(=O)OC2=C1C=CC(=C2C)O[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)[O-]
InChI: InChI=1/C21H27NO6/c1-6-7-14-10-17(23)28-19-12(4)16(9-8-15(14)19)27-13(5)
20(24)22-18(11(2)3)21(25)26/h8-11,13,18H,6-7H2,1-5H3,(H,22,24)(H,25,
26)/p-1/t13-,18+/m1/s1/fC21H26NO6/h22H/q-1


Compound Info:CID: 1754007  Create Date: 2005-07-12Parent CID: 1754008
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 2994 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 31766578 - External ID: 1386373
   ZINC ( 1 )
SID: 2151442 - External ID: ZINC02097909

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2151442 - External ID: ZINC02097909

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1754007Molecular Weight388.43424 [g/mol]Molecular FormulaC21H26NO6-H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02097909,,,   :Molecular Weight388.43424 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight388.43424 [g/mol]
Molecular FormulaC21H26NO6-
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass388.176013
MonoIsotopic Mass388.176013
Topological Polar Surface Area105
Heavy Atom Count28
Formal Charge-1
Complexity623
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-3-methyl-2-[[(2R)-2-(8-methyl-2-oxo-4-propylchromen-7-yl)
oxypropanoyl]amino]butanoate
Canonical SMILES: CCCC1=CC(=O)OC2=C1C=CC(=C2C)OC(C)C(=O)NC(C(C)C)C(=O)[O-]
Isomeric SMILES: CCCC1=CC(=O)OC2=C1C=CC(=C2C)O[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)[O-]
InChI: InChI=1/C21H27NO6/c1-6-7-14-10-17(23)28-19-12(4)16(9-8-15(14)19)27-13(5)
20(24)22-18(11(2)3)21(25)26/h8-11,13,18H,6-7H2,1-5H3,(H,22,24)(H,25,
26)/p-1/t13-,18+/m1/s1/fC21H26NO6/h22H/q-1

 
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